3-(2-cyclopropylphenyl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

• ChemBase编号: 536111
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(Nc1c(C2CC2)cccc1)NCCNc1ncccc1C
• Canonical SMILES: O=C(Nc1ccccc1C1CC1)NCCNc1ncccc1C
• InChI: InChI=1S/C18H22N4O/c1-13-5-4-10-19-17(13)20-11-12-21-18(23)22-16-7-3-2-6-15(16)14-8-9-14/h2-7,10,14H,8-9,11-12H2,1H3,(H,19,20)(H2,21,22,23)
• InChIKey: XLTMCKLBKCZLKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclopropylphenyl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• IUPAC传统名: 3-(2-cyclopropylphenyl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• 别名: N-(2-cyclopropylphenyl)-N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.594979
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7942299
• LogD (pH = 7.4): 2.8766067
• Log P: 3.0470755
• 摩尔折射率: 94.3636 cm^3
• 极化性: 34.502197 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.47
• LOG S: -4.43
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 6